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Computational evaluation of zirconocene catalysts for ε-caprolactone cationic ring-opening polymerization.
Sci Rep. 2024 Feb 17;14(1):3952. doi: 10.1038/s41598-024-54157-y.
Sci Rep. 2024.
PMID: 38368433
Free PMC article.
Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH···Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell-Wall Invertase 1.
Meelua W, Wanjai T, Thinkumrob N, Friedman R, Jitonnom J.
Meelua W, et al. Among authors: wanjai t.
J Chem Inf Model. 2023 Aug 14;63(15):4827-4838. doi: 10.1021/acs.jcim.3c00796. Epub 2023 Jul 28.
J Chem Inf Model. 2023.
PMID: 37503869
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A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase.
Meelua W, Wanjai T, Thinkumrob N, Oláh J, Cairns JRK, Hannongbua S, Ryde U, Jitonnom J.
Meelua W, et al. Among authors: wanjai t.
Phys Chem Chem Phys. 2023 Mar 22;25(12):8767-8778. doi: 10.1039/d2cp05262h.
Phys Chem Chem Phys. 2023.
PMID: 36912034
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Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface.
Meelua W, Wanjai T, Thinkumrob N, Oláh J, Mujika JI, Ketudat-Cairns JR, Hannongbua S, Jitonnom J.
Meelua W, et al. Among authors: wanjai t.
J Biomol Struct Dyn. 2022 Oct;40(16):7439-7449. doi: 10.1080/07391102.2021.1898469. Epub 2021 Mar 10.
J Biomol Struct Dyn. 2022.
PMID: 33715601
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